EnsembleFlex: Protein structure ensemble analysis made easy

doi:10.1016/j.str.2025.07.001

2025-07-25

Melanie Schneider *

José Antonio Márquez

Andrew R. Leach

DOI：10.1016/j.str.2025.07.001

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摘要

En 中文

• 适用于分析PDB集合中构象异质性的用户友好型工具 • 通过RMSD/RMSF进行双尺度骨架和侧链柔韧性分析 • 降维（PCA和UMAP）与聚类用于状态识别 • 自动化配体位点变异性映射和保守水分子识别

Keyword:

protein flexibility

structural ensembles

analysis of dynamics

superposition methods

ligand-binding site analysis

conserved water identification

computational structural biology

high-throughput screening

drug discovery

CADD

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对已上传原文的论文进行重点信息的提取，主要内容包括：简要概述、研究摘要、背景介绍、关键亮点、图文解析、展望与总结。

期刊

Structure

IF:

4.3

论文数:

388

被引数:

1.4W

机构

embl grenoble

学者数:

论文数: 6

被引数: 2

wellcome genome campus

学者数:

248

论文数: 68

被引数: 15

引用论文

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